# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:27:41 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2R)-2-tert-butylbutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H](CC(O)=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 R35  R35  '(2R)-2-tert-butylbutanedioic acid'  ligand  24  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R35
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 R35  C1   C  C      0   0.421   0.1749  -1.3586   0.0178
 R35  O1   O  O      0  -0.622  -0.2833  -1.6525  -1.1084
 R35  C2   C  CH1    0  -0.269   0.2562   0.1382   0.3756
 R35  C3   C  CT     0  -0.084   1.6324   0.7530  -0.0111
 R35  C4   C  CH3    0  -0.637   1.9039   0.6773  -1.5161
 R35  C5   C  CH3    0  -0.647   1.6831   2.2233   0.4212
 R35  C6   C  CH3    0  -0.626   2.7660   0.0240   0.7184
 R35  C7   C  CH2    0  -0.571  -0.9282   0.8921  -0.2162
 R35  C8   C  C      0   0.410  -2.3014   0.3096   0.1424
 R35  O2   O  O      0  -0.615  -2.4002  -0.3383   1.2050
 R35  O3   O  OC    -1  -0.641  -3.2423   0.5706  -0.6410
 R35  H1   H  HCH1   0   0.178   0.1932   0.2158   1.4668
 R35  H2   H  HCH3   0   0.215   1.1464   1.2059  -2.0968
 R35  H3   H  HCH3   0   0.205   2.8688   1.1344  -1.7491
 R35  H4   H  HCH3   0   0.219   1.9303  -0.3531  -1.8702
 R35  H5   H  HCH3   0   0.214   1.4333   2.3335   1.4797
 R35  H6   H  HCH3   0   0.215   2.6862   2.6309   0.2730
 R35  H7   H  HCH3   0   0.221   0.9937   2.8477  -0.1483
 R35  H8   H  HCH3   0   0.220   2.8496  -1.0182   0.4133
 R35  H9   H  HCH3   0   0.202   3.7222   0.5103   0.5087
 R35  H10  H  HCH3   0   0.207   2.6174   0.0392   1.8007
 R35  H11  H  HCH2   0   0.213  -0.9235   1.9298   0.1393
 R35  H12  H  HCH2   0   0.199  -0.8463   0.9541  -1.3027
 R35  O4   O  OC    -1  -0.628   0.5905  -2.1824   0.8618

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 R35  C1  O1   deloc   1.251  0.020  1.251
 R35  C1  C2   single  1.541  0.020  1.541
 R35  C2  C3   single  1.556  0.020  1.556
 R35  C2  C7   single  1.524  0.020  1.524
 R35  C2  H1   single  0.970  0.020  1.090
 R35  C3  C4   single  1.531  0.020  1.531
 R35  C3  C5   single  1.533  0.020  1.533
 R35  C3  C6   single  1.533  0.020  1.533
 R35  C4  H2   single  0.970  0.020  1.090
 R35  C4  H3   single  0.970  0.020  1.090
 R35  C4  H4   single  0.970  0.020  1.090
 R35  C5  H5   single  0.970  0.020  1.090
 R35  C5  H6   single  0.970  0.020  1.090
 R35  C5  H7   single  0.970  0.020  1.090
 R35  C6  H8   single  0.970  0.020  1.090
 R35  C6  H9   single  0.970  0.020  1.090
 R35  C6  H10  single  0.970  0.020  1.090
 R35  C7  C8   single  1.534  0.020  1.534
 R35  C7  H11  single  0.970  0.020  1.090
 R35  C7  H12  single  0.970  0.020  1.090
 R35  C8  O2   deloc   1.248  0.020  1.248
 R35  C8  O3   deloc   1.252  0.020  1.252
 R35  C1  O4   deloc   1.250  0.020  1.250

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 R35  O4   C1  C2   117.74  3.000
 R35  O4   C1  O1   125.08  3.000
 R35  C2   C1  O1   117.17  3.000
 R35  H1   C2  C7   107.89  3.000
 R35  H1   C2  C3   105.69  3.000
 R35  C7   C2  C3   113.29  3.000
 R35  H1   C2  C1   107.28  3.000
 R35  C7   C2  C1   110.45  3.000
 R35  C3   C2  C1   111.88  3.000
 R35  C6   C3  C5   107.30  3.000
 R35  C6   C3  C4   108.26  3.000
 R35  C5   C3  C4   108.58  3.000
 R35  C6   C3  C2   110.36  3.000
 R35  C5   C3  C2   109.75  3.000
 R35  C4   C3  C2   112.43  3.000
 R35  H4   C4  H3   107.75  3.000
 R35  H4   C4  H2   107.58  3.000
 R35  H3   C4  H2   107.27  3.000
 R35  H4   C4  C3   111.74  3.000
 R35  H3   C4  C3   110.21  3.000
 R35  H2   C4  C3   112.09  3.000
 R35  H7   C5  H6   107.21  3.000
 R35  H7   C5  H5   107.66  3.000
 R35  H6   C5  H5   107.66  3.000
 R35  H7   C5  C3   112.39  3.000
 R35  H6   C5  C3   110.47  3.000
 R35  H5   C5  C3   111.23  3.000
 R35  H10  C6  H9   107.63  3.000
 R35  H10  C6  H8   107.53  3.000
 R35  H9   C6  H8   107.75  3.000
 R35  H10  C6  C3   111.37  3.000
 R35  H9   C6  C3   110.12  3.000
 R35  H8   C6  C3   112.25  3.000
 R35  H12  C7  H11  105.59  3.000
 R35  H12  C7  C8   108.75  3.000
 R35  H11  C7  C8   106.70  3.000
 R35  H12  C7  C2   110.88  3.000
 R35  H11  C7  C2   109.81  3.000
 R35  C8   C7  C2   114.65  3.000
 R35  O3   C8  O2   125.54  3.000
 R35  O3   C8  C7   116.57  3.000
 R35  O2   C8  C7   117.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 R35  Var_01  O2  C8  C7  C2  26.29  30.0  3
 R35  Var_02  H2  C4  C3  C2  59.57  30.0  3
 R35  Var_03  H5  C5  C3  C2  53.22  30.0  3
 R35  Var_04  H8  C6  C3  C2  64.60  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R35  chir_01  C2  C1  C3  C7  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 R35  plan-1  C1  0.020
 R35  plan-1  O1  0.020
 R35  plan-1  C2  0.020
 R35  plan-1  O4  0.020
 R35  plan-2  C7  0.020
 R35  plan-2  C8  0.020
 R35  plan-2  O2  0.020
 R35  plan-2  O3  0.020

